[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium

C26H46N3O3+ — CID 175685519

IUPAC[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)CCNC(=O)COc1ccccc1
InChIInChI=1S/C26H45N3O3/c1-4-5-6-7-8-9-10-11-12-16-19-27-25(30)22-29(2,3)21-20-28-26(31)23-32-24-17-14-13-15-18-24/h13-15,17-18H,4-12,16,19-23H2,1-3H3,(H-,27,28,30,31)/p+1
InChIKeyOIOMUULVLNUPOP-UHFFFAOYSA-O
MW448.67 g/mol
LogP4.30
Rot. Bonds19

About [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium

[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium (PubChem CID 175685519) has the molecular formula C26H46N3O3+ and a molecular weight of 448.67 g/mol. Its IUPAC name is [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
PubChem CID175685519
Molecular FormulaC26H46N3O3+
Molecular Weight448.67 g/mol
Exact Mass448.35
IUPAC Name[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)CCNC(=O)COc1ccccc1
InChIInChI=1S/C26H45N3O3/c1-4-5-6-7-8-9-10-11-12-16-19-27-25(30)22-29(2,3)21-20-28-26(31)23-32-24-17-14-13-15-18-24/h13-15,17-18H,4-12,16,19-23H2,1-3H3,(H-,27,28,30,31)/p+1
InChIKeyOIOMUULVLNUPOP-UHFFFAOYSA-O
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
CID 7536
N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
N-[5-(1-dodecylbenzimidazol-2-yl)pentyl]-2-phenoxyacetamide
CID 16992849
N-(6-bromohexyl)-2-phenoxyacetamide
CID 114008509
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
N-[3-(1-octylbenzimidazol-2-yl)propyl]-2-phenoxyacetamide
CID 16986228
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008

Frequently Asked Questions

What is the IUPAC name of [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium?
The IUPAC name of [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium (CID 175685519) is [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium.
What is the SMILES notation for [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium?
The canonical SMILES for [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium is CCCCCCCCCCCCNC(=O)C[N+](C)(C)CCNC(=O)COc1ccccc1.
What is the InChIKey of [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium?
The InChIKey is OIOMUULVLNUPOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45N3O3/c1-4-5-6-7-8-9-10-11-12-16-19-27-25(30)22-29(2,3)21-20-28-26(31)23-32-24-17-14-13-15-18-24/h13-15,17-18H,4-12,16,19-23H2,1-3H3,(H-,27,28,30,31)/p+1.
What are the key properties of [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium?
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium has a molecular weight of 448.67 g/mol, XLogP of 4.30, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium is sourced from PubChem (CID 175685519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).